ethyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)but-2-enoate

C12H19N3O2 — CID 80547469

IUPACethyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)but-2-enoate
SMILESCCOC(=O)/C=C/CNC(C)Cn1ccnc1
InChIInChI=1S/C12H19N3O2/c1-3-17-12(16)5-4-6-14-11(2)9-15-8-7-13-10-15/h4-5,7-8,10-11,14H,3,6,9H2,1-2H3/b5-4+
InChIKeyQSAJLTAEIWNPOZ-SNAWJCMRSA-N
MW237.30 g/mol
LogP0.98
Rot. Bonds7

About ethyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)but-2-enoate

ethyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)but-2-enoate (PubChem CID 80547469) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)but-2-enoate
PubChem CID80547469
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nameethyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)but-2-enoate
SMILESCCOC(=O)/C=C/CNC(C)Cn1ccnc1
InChIInChI=1S/C12H19N3O2/c1-3-17-12(16)5-4-6-14-11(2)9-15-8-7-13-10-15/h4-5,7-8,10-11,14H,3,6,9H2,1-2H3/b5-4+
InChIKeyQSAJLTAEIWNPOZ-SNAWJCMRSA-N
XLogP0.98
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(1-imidazol-1-ylpropan-2-ylamino)propanoate
CID 61479265
methyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)-2-methylbut-2-enoate
CID 103246742
2-(1-imidazol-1-ylpropan-2-ylamino)-N-propan-2-ylacetamide
CID 61482336
N-ethyl-3-(1-imidazol-1-ylpropan-2-ylamino)propanamide
CID 62324787
methyl 4-(1-imidazol-1-ylpropan-2-ylamino)butanoate
CID 61479528
3-(1-imidazol-1-ylpropan-2-ylamino)-N-methylpropanamide
CID 62324788
2-amino-N-(1-imidazol-1-ylpropan-2-yl)propanamide
CID 43695457
N-(1-imidazol-1-ylpropan-2-yl)pentan-1-amine
CID 43749599
methyl 2-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]-4-methylpentanoate
CID 80547759
2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid
CID 61480681
3-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylidenepropanamide
CID 61482794
N-(1-imidazol-1-ylpropan-2-yl)-4-(propan-2-ylamino)butanamide
CID 54927698

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)but-2-enoate?
The IUPAC name of ethyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)but-2-enoate (CID 80547469) is ethyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)but-2-enoate is CCOC(=O)/C=C/CNC(C)Cn1ccnc1.
What is the InChIKey of ethyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)but-2-enoate?
The InChIKey is QSAJLTAEIWNPOZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-17-12(16)5-4-6-14-11(2)9-15-8-7-13-10-15/h4-5,7-8,10-11,14H,3,6,9H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)but-2-enoate?
ethyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)but-2-enoate has a molecular weight of 237.30 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)but-2-enoate is sourced from PubChem (CID 80547469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).